DDD01305054

ID: ALA3497255

Chembl Id: CHEMBL3497255

PubChem CID: 56781265

Max Phase: Preclinical

Molecular Formula: C13H16N6S

Molecular Weight: 288.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2nc(CNCCn3cccn3)cs2)cn1

Standard InChI:  InChI=1S/C13H16N6S/c1-18-9-11(7-16-18)13-17-12(10-20-13)8-14-4-6-19-5-2-3-15-19/h2-3,5,7,9-10,14H,4,6,8H2,1H3

Standard InChI Key:  ZDVKOKKVNMSLEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497255

   N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 288.38

Molecular Weight (Monoisotopic): 288.1157

AlogP: 1.53

#Rotatable Bonds: 6

Polar Surface Area: 60.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.39

CX LogP: 0.95

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -3.45

References

1. University of Dundee Gates Library Compound Collection,  [10.6019/CHEMBL3436366]

2. University of Dundee, Gates Library screen for HepG2 cell viability.,  [10.6019/CHEMBL3507680]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

4. Abraham, Matthew et al.  (2020)  Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials,  6  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]

Source

Source(2):

• Gates Library compound collection
• Winzeler Lab Plasmodium Screening Data